Path Integral Studies of Electron and Hole Tunneling in Proteins

折叠的结构和反应性的复杂性 蛋白质分子提出了一个艰巨的挑战， 理论分析 蛋白质理论研究 化学必须以两种方式应对这一挑战。 第一、 必须开发专门用于调查的工具， 复杂的、三维的、非均匀的和非周期的 蛋白质结构的本质 第二，新理论必须 它实际上治疗了目前 在实验研究中，将提供结果 生物化学家和生物药理学家可以使用。 Kuki博士将应用路径积分蒙特卡罗技术， 电子转移相互作用的定量分析 在蛋白质和蛋白质复合物中。 电子转移 蛋白质是许多生物能量途径的重要组成部分 氧化磷酸化和光合作用。 他将 发展基于路径拼接的新理论程序 算法，结合密度泛函理论和量子 路径积分和专门设计的赝势 对于空穴介导的隧穿以及电子介导的 隧道

The complexity of the structure and reactivity of the folded protein molecule presents a formidable challenge to theoretical analysis. Theoretical research in protein chemistry must respond to this challenge in two ways. First, tools must be developed for inquiry specifically designed for the complex, three-dimensional, inhomogeneous and aperiodic nature of protein structures. Secondly, new theories must be forged which realistically treat specific proteins currently under experimental investigation and which will provide results which biochemists and biophysicists can use. Dr. Kuki will apply path integral Monte Carlo techniques to the quantitative analysis of electron transfer interactions in proteins and protein complexes. Electron transfer proteins are crucial components of many bioenergetic pathways in oxidative phosphorylation and photosynthesis. He will develop new theoretical procedures based upon path splicing algorithms, combining density functional theory and quantum path integrals, and pseudopotentials specifically designed for hole-mediated tunneling as well as electron-mediated tunneling.